N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide

C15H16N2O7S2 — CID 91577606

IUPACN-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide
SMILESC=C(C)C(=O)N(c1ccc(S(=O)(=O)n2c(O)ccc2O)cc1)S(C)(=O)=O
InChIInChI=1S/C15H16N2O7S2/c1-10(2)15(20)16(25(3,21)22)11-4-6-12(7-5-11)26(23,24)17-13(18)8-9-14(17)19/h4-9,18-19H,1H2,2-3H3
InChIKeyWJGFDXJWEBDJJC-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.00
Rot. Bonds5

About N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide

N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide (PubChem CID 91577606) has the molecular formula C15H16N2O7S2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide
PubChem CID91577606
Molecular FormulaC15H16N2O7S2
Molecular Weight400.43 g/mol
Exact Mass400.04
IUPAC NameN-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide
SMILESC=C(C)C(=O)N(c1ccc(S(=O)(=O)n2c(O)ccc2O)cc1)S(C)(=O)=O
InChIInChI=1S/C15H16N2O7S2/c1-10(2)15(20)16(25(3,21)22)11-4-6-12(7-5-11)26(23,24)17-13(18)8-9-14(17)19/h4-9,18-19H,1H2,2-3H3
InChIKeyWJGFDXJWEBDJJC-UHFFFAOYSA-N
XLogP1.00
TPSA133.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide?
The IUPAC name of N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide (CID 91577606) is N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide.
What is the SMILES notation for N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide?
The canonical SMILES for N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide is C=C(C)C(=O)N(c1ccc(S(=O)(=O)n2c(O)ccc2O)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide?
The InChIKey is WJGFDXJWEBDJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7S2/c1-10(2)15(20)16(25(3,21)22)11-4-6-12(7-5-11)26(23,24)17-13(18)8-9-14(17)19/h4-9,18-19H,1H2,2-3H3.
What are the key properties of N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide?
N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide has a molecular weight of 400.43 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dihydroxypyrrol-1-yl)sulfonylphenyl]-2-methyl-N-methylsulfonylprop-2-enamide is sourced from PubChem (CID 91577606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).